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Integrals I rs and J rs used in the computation of magnetic quantities by means of the McWeeny coupled perturbation method
Author(s) -
BabaAhmed A.,
Gayoso J.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230108
Subject(s) - atomic orbital , computation , invariant (physics) , slater integrals , perturbation (astronomy) , physics , perturbation theory (quantum mechanics) , multiple integral , quantum mechanics , mathematics , mathematical physics , mathematical analysis , electron , algorithm
We have shown that integrals I rs and J rs which occur in coupled Hartree–Fock perturbation, on a basis of gauge invariant atomic orbitals with the London approximation and neglect differential overlap, can be reduced, by appropriate transformations, to the overlap integral type. The computational program of S rs , I rs , and J rs integrals is elaborated for Slater‐type atomic orbitals. The process proposed presents a double advantage: it is extended over the entire Periodical Table and does not use the analytical formulas of Mulliken.